N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide

C20H31IN4O — CID 111263370

IUPACN-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-5-21-19(22-15-18(25)23-20(2,3)4)24-13-11-17(12-14-24)16-9-7-6-8-10-16;/h6-11H,5,12-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyDETKMZBRQLRRCE-UHFFFAOYSA-N
MW470.40 g/mol
LogP3.27
Rot. Bonds4

About N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide

N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide (PubChem CID 111263370) has the molecular formula C20H31IN4O and a molecular weight of 470.40 g/mol. Its IUPAC name is N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide.

Molecular Properties

Compound NameN-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
PubChem CID111263370
Molecular FormulaC20H31IN4O
Molecular Weight470.40 g/mol
Exact Mass470.15
IUPAC NameN-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
SMILESCCN/C(=N\CC(=O)NC(C)(C)C)N1CC=C(c2ccccc2)CC1.I
InChIInChI=1S/C20H30N4O.HI/c1-5-21-19(22-15-18(25)23-20(2,3)4)24-13-11-17(12-14-24)16-9-7-6-8-10-16;/h6-11H,5,12-15H2,1-4H3,(H,21,22)(H,23,25);1H
InChIKeyDETKMZBRQLRRCE-UHFFFAOYSA-N
XLogP3.27
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.40
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide
CID 111263362
2-[[(4-benzylpiperidin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide;hydroiodide
CID 111152485
N'-[2-(4-acetylpiperazin-1-yl)ethyl]-N-ethyl-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263793
2-(dimethylamino)-N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]acetamide;hydroiodide
CID 111263426
N-tert-butyl-2-[[ethylamino-[4-(2-hydroxyphenyl)piperazin-1-yl]methylidene]amino]acetamide
CID 111184572
N-ethyl-N'-[4-(4-ethylpiperazin-1-yl)butyl]-4-phenyl-3,6-dihydro-2H-pyridine-1-carboximidamide
CID 111263811
2-[[(4-acetylpiperazin-1-yl)-(ethylamino)methylidene]amino]-N-tert-butylacetamide
CID 110963225
N-ethyl-4-phenyl-N'-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-3,6-dihydro-2H-pyridine-1-carboximidamide;hydroiodide
CID 111263630
1-[3-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]propyl]-N,N-dimethylpyrrolidine-2-carboxamide;hydroiodide
CID 111263942
N-[2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111263280
N-methyl-2-[[N-methyl-C-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)carbonimidoyl]amino]acetamide;hydroiodide
CID 119131233
N-[3-[[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]methyl]phenyl]-2-pyrazol-1-ylacetamide;hydroiodide
CID 111263668

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide?
The IUPAC name of N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide (CID 111263370) is N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide.
What is the SMILES notation for N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide?
The canonical SMILES for N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide is CCN/C(=N\CC(=O)NC(C)(C)C)N1CC=C(c2ccccc2)CC1.I.
What is the InChIKey of N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide?
The InChIKey is DETKMZBRQLRRCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N4O.HI/c1-5-21-19(22-15-18(25)23-20(2,3)4)24-13-11-17(12-14-24)16-9-7-6-8-10-16;/h6-11H,5,12-15H2,1-4H3,(H,21,22)(H,23,25);1H.
What are the key properties of N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide?
N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide has a molecular weight of 470.40 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[ethylamino-(4-phenyl-3,6-dihydro-2H-pyridin-1-yl)methylidene]amino]acetamide;hydroiodide is sourced from PubChem (CID 111263370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).